2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C11H13F3N2O — CID 135975224

IUPAC2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CC(F)(F)F)nc2c1CCCCC2
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)6-9-15-8-5-3-1-2-4-7(8)10(17)16-9/h1-6H2,(H,15,16,17)
InChIKeyXRYVBPPBZIZISD-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.14
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975224) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975224
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CC(F)(F)F)nc2c1CCCCC2
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)6-9-15-8-5-3-1-2-4-7(8)10(17)16-9/h1-6H2,(H,15,16,17)
InChIKeyXRYVBPPBZIZISD-UHFFFAOYSA-N
XLogP2.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975224) is 2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(CC(F)(F)F)nc2c1CCCCC2.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is XRYVBPPBZIZISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c12-11(13,14)6-9-15-8-5-3-1-2-4-7(8)10(17)16-9/h1-6H2,(H,15,16,17).
What are the key properties of 2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 246.23 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).